Crystallography Open Database

Information card for entry 1514945

Preview

Coordinates	1514945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 F3 N O6 S
Calculated formula	C31 H30 F3 N O6 S
SMILES	S(=O)(=O)(c1ccccc1)C[C@@H]1N2[C@H](c3c1cccc3)C(c1c2cc(cc1)C(F)(F)F)(C(=O)OC(C)C)C(=O)OC(C)C.S(=O)(=O)(c1ccccc1)C[C@H]1N2[C@@H](c3c1cccc3)C(c1c2cc(cc1)C(F)(F)F)(C(=O)OC(C)C)C(=O)OC(C)C
Title of publication	Catalytic enantioselective electrocyclic cascades
Authors of publication	Maciver, Eleanor E.; Knipe, Peter C.; Cridland, Andrew P.; Thompson, Amber L.; Smith, Martin D.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	2
Pages of publication	537
a	11.9727 ± 0.0003 Å
b	24.2406 ± 0.0007 Å
c	10.481 ± 0.0003 Å
α	90°
β	107.399 ± 0.001°
γ	90°
Cell volume	2902.67 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for all reflections	0.1327
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	0.9241
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514945.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	1514945.cif
110824	2014-04-20	cif/ Adding structures of 1514944, 1514945, 1514946, 1514947 via cif-deposit CGI script.	1514945.cif